9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

C27H32F2N6O3 — CID 174237324

IUPAC9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N2CCC(N(C)C)C2)cn2c(=O)cc(N3CCOCC3)nc12
InChIInChI=1S/C27H32F2N6O3/c1-17(30-19-4-5-22(28)23(29)13-19)21-12-18(27(37)34-7-6-20(16-34)32(2)3)15-35-25(36)14-24(31-26(21)35)33-8-10-38-11-9-33/h4-5,12-15,17,20,30H,6-11,16H2,1-3H3
InChIKeyFNCCFMLFSZJROC-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.76
Rot. Bonds6

About 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 174237324) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID174237324
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N2CCC(N(C)C)C2)cn2c(=O)cc(N3CCOCC3)nc12
InChIInChI=1S/C27H32F2N6O3/c1-17(30-19-4-5-22(28)23(29)13-19)21-12-18(27(37)34-7-6-20(16-34)32(2)3)15-35-25(36)14-24(31-26(21)35)33-8-10-38-11-9-33/h4-5,12-15,17,20,30H,6-11,16H2,1-3H3
InChIKeyFNCCFMLFSZJROC-UHFFFAOYSA-N
XLogP2.76
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (CID 174237324) is 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N2CCC(N(C)C)C2)cn2c(=O)cc(N3CCOCC3)nc12.
What is the InChIKey of 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FNCCFMLFSZJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-17(30-19-4-5-22(28)23(29)13-19)21-12-18(27(37)34-7-6-20(16-34)32(2)3)15-35-25(36)14-24(31-26(21)35)33-8-10-38-11-9-33/h4-5,12-15,17,20,30H,6-11,16H2,1-3H3.
What are the key properties of 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 526.59 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 174237324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).